70689548 -OEChem-04252400103D 46 48 0 1 0 0 0 0 0999 V2000 4.7109 2.5827 -0.0874 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 -0.7651 0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -3.2192 -1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -3.4971 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 1.1370 0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 2.3874 -0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 3.1848 -0.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -0.6279 0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 1.2046 -0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -2.2582 0.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 1.1125 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -1.2215 0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 3.5157 1.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -2.0538 -0.9058 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0627 -2.3039 -0.5886 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0811 -1.5001 0.4165 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.1217 0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8889 0.0960 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -1.0234 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 0.7177 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 0.1273 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 -0.0023 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 -2.2583 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8315 1.0364 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 2.3938 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9690 2.3565 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -1.3008 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -2.3999 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -2.2880 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 -1.3816 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 0.4493 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -0.1460 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -3.5629 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 -3.5957 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 1.2894 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 2.0041 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -3.2190 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 0.7032 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1736 0.3020 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1275 3.1312 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0743 2.7486 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 3.7769 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 3.2293 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3784 2.0423 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3668 3.3492 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3216 1.6596 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 33 1 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 18 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 19 2 0 0 0 0 10 23 1 0 0 0 0 11 22 1 0 0 0 0 11 24 1 0 0 0 0 11 36 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 70689548 > 0.8 > 1 157 82 129 159 164 122 45 66 121 145 120 230 231 174 236 59 229 211 162 105 109 71 175 235 102 238 194 115 190 217 108 171 200 73 166 226 131 152 187 167 151 198 86 215 221 16 90 177 128 183 216 170 160 233 234 125 202 107 85 78 210 156 172 189 222 79 80 203 163 193 98 197 84 138 142 158 35 33 168 117 136 191 165 118 50 182 207 196 206 103 19 92 195 77 130 134 47 95 99 56 155 213 74 220 76 116 228 97 242 214 63 176 112 139 143 96 81 150 185 186 70 147 239 243 25 227 57 100 199 169 62 36 181 135 232 58 208 173 87 161 49 218 17 38 237 29 106 40 111 212 114 53 133 224 192 104 127 34 43 52 60 137 55 148 4 67 240 72 119 26 88 48 65 41 93 75 22 141 123 178 18 42 2 110 204 153 91 83 46 126 32 205 132 188 124 13 113 69 15 64 154 11 223 7 44 20 51 140 101 209 144 241 28 149 61 3 201 31 9 219 10 225 68 89 184 30 21 8 54 94 24 37 27 39 146 179 23 180 14 5 12 6 > 31 1 1.62 10 -0.57 11 -0.87 12 -0.62 13 -0.98 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.47 24 0.37 3 -0.68 33 0.4 34 0.4 35 0.15 36 0.4 37 0.15 4 -0.68 42 0.42 43 0.42 5 -0.46 6 -0.65 7 -0.65 8 0.05 9 -0.57 > 8 > 17 1 11 cation 1 11 donor 1 13 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 12 23 cation 3 8 10 19 cation 3 8 9 20 cation 5 2 14 15 16 17 rings 5 8 9 19 20 21 rings 6 10 12 19 21 22 23 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0436A30C00000001 > 49.5925 > 86.906 > 10411042 1 17762055446270762342 10835480 77 18409165498573261109 10906281 52 17917442973825442089 11135609 127 18342446016060662949 12403259 118 18264477555012139786 12925494 130 18337951298441660505 13540713 4 18263663855962181747 14117953 113 18341612564945480852 14528608 73 18343582970822467796 14790565 3 18122067773653146764 15840311 113 18263647278184809613 17980427 23 17822573935639787470 18335252 114 18271525312993325636 19427546 62 18411417293607039679 20715895 44 18410009918527989272 21304253 335 18187370934554084805 21315764 268 18116710708447916973 21521721 280 18338804412712559465 21859007 373 17242159172805712317 23559900 14 18339361851500785738 2838139 119 18197495332597287836 3298306 158 18270683202776285212 335352 9 18265053526784832127 3411729 13 18334011700791696272 3472631 163 18335701620420381863 34797466 226 17988934383298233167 34934 24 18408884048933701035 465052 167 8358254856334409385 5104073 3 18113618988850318275 60123966 16 18271527477002598542 67856867 119 18409442596946869730 9981440 41 18190745430572278194 > 473.82 15.54 4.28 0.89 20.17 0.87 0.02 17.37 1.46 -4.86 0.29 -0.58 -0.01 1.36 > 985.006 > 272.3 > 2 5 10 $$$$